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All Journal Jurnal Pengabdian Pada Masyarakat Indonesian Journal of Chemistry Journal of Pharmacopolium PHARMACY: Jurnal Farmasi Indonesia (Pharmaceutical Journal of Indonesia) JURNAL FARMASI GALENIKA Pharmacoscript Science Midwifery Jurnal Ilmiah Ibnu Sina (JIIS): Ilmu Farmasi dan Kesehatan Jurnal Farmasi Galenika
Muttaqin, Fauzan Zein
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Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Decision Sciences, Operations Research & Management Dentistry Education Engineering Health Professions Materials Science & Nanotechnology Medicine & Pharmacology Nursing Public Health Veterinary Other

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Evaluation of the interaction of diosgenin and its derivatives with cyclodextrin to form a water-soluble inclusion complex: A molecular docking study Rismawanti, Rusi; Asnawi, Aiyi; Muttaqin, Fauzan Zein
Science Midwifery Vol 12 No 3 (2024): August: Health Sciences and related fields
Publisher : Institute of Computer Science (IOCS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35335/midwifery.v12i3.1634

Abstract

Diosgenin as an herbal compound has been shown to have activity as an atherosclerosis agent, but the low solubility of the compound may hinder the research process of diosgenin as a medicinal substance. This study aimed to examine the interaction and affinity of diosgenin compounds and their derivatives with the macromolecule cyclodextrin to increase solubility by inclusion complex formation. Alpha and beta cyclodextrins and all ligands were optimized using the density functional theory (DFT) method and the 6-31G base set with hybrid functional B3LYP. Next, molecular docking was carried out using AutoDock. Of the 12 compounds that were tethered to each macromolecule, the compound 2-chloro-3-(((4S,5'R,6aR,6bS,8aS,8bR,9S,10R,11aS,12aS,12bS)-5',6a,8a,9- tetramethyl-1,3,3',4,4',5,5',6,6a,6b,6',7,8,8a,8b,9,11a,12,12a,12b-icosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-yl)oxy)naphthalene-1,4-dione (M18) and the α-cyclodextrins were found to have the lowest binding free energy (∆G) and inhibition constant (Ki) of -6.42 kcal/mol and 19.80 uM, respectively. The results of this study can be studied and continued as future research material to develop evidence of increasing solubility in compounds by forming inclusion complexes with macromolecules. In conclusion, diosgenin and cyclodextrin macromolecules interact to form a water-soluble inclusion complex.
Co-Authors Aiyi Asnawi Aiyi Asnawi Aiyi Asnawi Aiyi Asnawi Aiyi Asnawi Anne Yuliantini Astri Fitriawati Dadang Juanda Deden Indra Dinata, Deden Indra Ellin Febrina Hendra, Rudi Hilwan Yuda Teruna Ilham, Syaiful La Ode Aman Neni Frimayanti Nurul Aida Ramdanawati, Liska Rani Maharani Rismawanti, Rusi Rohim, Muhammad Soni Muhsinin Unang Supratman Wayan Ayu Puje Astuti Widhya Aligita Yuli Haryani